octyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

C35H36F5N5O4 — CID 59461190

IUPACoctyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESCCCCCCCCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12
InChIInChI=1S/C35H36F5N5O4/c1-3-4-5-6-7-8-15-49-34(48)23-10-11-24-22(20(23)2)12-14-28(24)44-33(47)30-17-29(43-31-27(37)19-42-45(30)31)32(46)41-18-21-9-13-26(36)25(16-21)35(38,39)40/h9-11,13,16-17,19,28H,3-8,12,14-15,18H2,1-2H3,(H,41,46)(H,44,47)/t28-/m0/s1
InChIKeyZRROMAUVMYPVCI-NDEPHWFRSA-N
MW685.69 g/mol
LogP7.20
Rot. Bonds13

About octyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

octyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59461190) has the molecular formula C35H36F5N5O4 and a molecular weight of 685.69 g/mol. Its IUPAC name is octyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nameoctyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID59461190
Molecular FormulaC35H36F5N5O4
Molecular Weight685.69 g/mol
Exact Mass685.27
IUPAC Nameoctyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESCCCCCCCCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12
InChIInChI=1S/C35H36F5N5O4/c1-3-4-5-6-7-8-15-49-34(48)23-10-11-24-22(20(23)2)12-14-28(24)44-33(47)30-17-29(43-31-27(37)19-42-45(30)31)32(46)41-18-21-9-13-26(36)25(16-21)35(38,39)40/h9-11,13,16-17,19,28H,3-8,12,14-15,18H2,1-2H3,(H,41,46)(H,44,47)/t28-/m0/s1
InChIKeyZRROMAUVMYPVCI-NDEPHWFRSA-N
XLogP7.20
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.69
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze octyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of octyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of octyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 59461190) is octyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for octyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for octyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is CCCCCCCCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12.
What is the InChIKey of octyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is ZRROMAUVMYPVCI-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H36F5N5O4/c1-3-4-5-6-7-8-15-49-34(48)23-10-11-24-22(20(23)2)12-14-28(24)44-33(47)30-17-29(43-31-27(37)19-42-45(30)31)32(46)41-18-21-9-13-26(36)25(16-21)35(38,39)40/h9-11,13,16-17,19,28H,3-8,12,14-15,18H2,1-2H3,(H,41,46)(H,44,47)/t28-/m0/s1.
What are the key properties of octyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
octyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 685.69 g/mol, XLogP of 7.20, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 59461190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).